copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide

C80H104CuN16O16S8 — CID 12891019

IUPACcopper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1cc2c(cc1S(=O)(=O)NC1CCCCC1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)NC5CCCCC5)c(S(=O)(=O)NC5CCCCC5)cc41)-c1cc(S(=O)(=O)NC4CCCCC4)c(S(=O)(=O)NC4CCCCC4)cc1-3)c1cc(S(=O)(=O)NC3CCCCC3)c(S(=O)(=O)NC3CCCCC3)cc21.[Cu+2]
InChIInChI=1S/C80H104N16O16S8.Cu/c97-113(98,89-49-25-9-1-10-26-49)65-41-57-58(42-66(65)114(99,100)90-50-27-11-2-12-28-50)74-81-73(57)85-75-59-43-67(115(101,102)91-51-29-13-3-14-30-51)68(116(103,104)92-52-31-15-4-16-32-52)44-60(59)77(82-75)87-79-63-47-71(119(109,110)95-55-37-21-7-22-38-55)72(120(111,112)96-56-39-23-8-24-40-56)48-64(63)80(84-79)88-78-62-46-70(118(107,108)94-54-35-19-6-20-36-54)69(45-61(62)76(83-78)86-74)117(105,106)93-53-33-17-5-18-34-53;/h41-56,89-96H,1-40H2;/q-2;+2
InChIKeyAGGAIWHQTAUZMY-UHFFFAOYSA-N
MW1865.89 g/mol
LogP11.01
Rot. Bonds24

About copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide

copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide (PubChem CID 12891019) has the molecular formula C80H104CuN16O16S8 and a molecular weight of 1865.89 g/mol. Its IUPAC name is copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide.

Molecular Properties

Compound Namecopper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide
PubChem CID12891019
Molecular FormulaC80H104CuN16O16S8
Molecular Weight1865.89 g/mol
Exact Mass1863.49
IUPAC Namecopper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide
SMILESO=S(=O)(NC1CCCCC1)c1cc2c(cc1S(=O)(=O)NC1CCCCC1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)NC5CCCCC5)c(S(=O)(=O)NC5CCCCC5)cc41)-c1cc(S(=O)(=O)NC4CCCCC4)c(S(=O)(=O)NC4CCCCC4)cc1-3)c1cc(S(=O)(=O)NC3CCCCC3)c(S(=O)(=O)NC3CCCCC3)cc21.[Cu+2]
InChIInChI=1S/C80H104N16O16S8.Cu/c97-113(98,89-49-25-9-1-10-26-49)65-41-57-58(42-66(65)114(99,100)90-50-27-11-2-12-28-50)74-81-73(57)85-75-59-43-67(115(101,102)91-51-29-13-3-14-30-51)68(116(103,104)92-52-31-15-4-16-32-52)44-60(59)77(82-75)87-79-63-47-71(119(109,110)95-55-37-21-7-22-38-55)72(120(111,112)96-56-39-23-8-24-40-56)48-64(63)80(84-79)88-78-62-46-70(118(107,108)94-54-35-19-6-20-36-54)69(45-61(62)76(83-78)86-74)117(105,106)93-53-33-17-5-18-34-53;/h41-56,89-96H,1-40H2;/q-2;+2
InChIKeyAGGAIWHQTAUZMY-UHFFFAOYSA-N
XLogP11.01
TPSA474.90 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.89
LogP ≤ 511.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide with MolForge

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Related Compounds

Solsperse 5000
CID 90659658
Direct blue 86
CID 53488190
Cuprate(4-), (29H,31H-phthalocyanine-2,9,16,24-tetrasulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32)-, sodium (1:4), (SP-4-2)-
CID 12086660
(SP-4-1)-[N2,N9,N16,N23-Tetrakis[3-(1-methylethoxy)propyl]-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32]copper
CID 171040517
Copper;tetrasodium;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,15,24,33-tetrasulfonate
CID 11714989
Copper phthalocyanine 3,4',4'',4'''-tetrasulfonic acid
CID 476492
Tetrasodium 1,8,15,22-tetra-(3-sulfoxypropylsulfonyl)copper phthalocyanine
CID 138394532
Hydrogen [29H,31H-phthalocyaninesulphonato(3-)-N29,N30,N31,N32]cuprate(1-)
CID 168434370
ZINC 2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
CID 15512080
Cobalt tetrasulfophthalocyanine
CID 15792924
Phthalocyanine-tetrasulfonic acid Nickel(II) complex tetrasodium salt
CID 16211782
AL(III) Phthalocyanine chloride tetrasulfonic acid
CID 17749641

Frequently Asked Questions

What is the IUPAC name of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide?
The IUPAC name of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide (CID 12891019) is copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide.
What is the SMILES notation for copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide?
The canonical SMILES for copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide is O=S(=O)(NC1CCCCC1)c1cc2c(cc1S(=O)(=O)NC1CCCCC1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc(S(=O)(=O)NC5CCCCC5)c(S(=O)(=O)NC5CCCCC5)cc41)-c1cc(S(=O)(=O)NC4CCCCC4)c(S(=O)(=O)NC4CCCCC4)cc1-3)c1cc(S(=O)(=O)NC3CCCCC3)c(S(=O)(=O)NC3CCCCC3)cc21.[Cu+2].
What is the InChIKey of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide?
The InChIKey is AGGAIWHQTAUZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H104N16O16S8.Cu/c97-113(98,89-49-25-9-1-10-26-49)65-41-57-58(42-66(65)114(99,100)90-50-27-11-2-12-28-50)74-81-73(57)85-75-59-43-67(115(101,102)91-51-29-13-3-14-30-51)68(116(103,104)92-52-31-15-4-16-32-52)44-60(59)77(82-75)87-79-63-47-71(119(109,110)95-55-37-21-7-22-38-55)72(120(111,112)96-56-39-23-8-24-40-56)48-64(63)80(84-79)88-78-62-46-70(118(107,108)94-54-35-19-6-20-36-54)69(45-61(62)76(83-78)86-74)117(105,106)93-53-33-17-5-18-34-53;/h41-56,89-96H,1-40H2;/q-2;+2.
What are the key properties of copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide?
copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide has a molecular weight of 1865.89 g/mol, XLogP of 11.01, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper 6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octacyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7,15,16,24,25,33,34-octasulfonamide is sourced from PubChem (CID 12891019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).